3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid

C21H18N2O4S — CID 11234811

IUPAC3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cccs1
InChIInChI=1S/C21H18N2O4S/c24-19(23-17(21(26)27)13-14-7-2-1-3-8-14)15-9-4-5-10-16(15)22-20(25)18-11-6-12-28-18/h1-12,17H,13H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyKVZMELHNNKYKAS-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.43
Rot. Bonds7

About 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid

3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid (PubChem CID 11234811) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid
PubChem CID11234811
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid
SMILESO=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cccs1
InChIInChI=1S/C21H18N2O4S/c24-19(23-17(21(26)27)13-14-7-2-1-3-8-14)15-9-4-5-10-16(15)22-20(25)18-11-6-12-28-18/h1-12,17H,13H2,(H,22,25)(H,23,24)(H,26,27)
InChIKeyKVZMELHNNKYKAS-UHFFFAOYSA-N
XLogP3.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid (CID 11234811) is 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid is O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cccs1.
What is the InChIKey of 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid?
The InChIKey is KVZMELHNNKYKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-19(23-17(21(26)27)13-14-7-2-1-3-8-14)15-9-4-5-10-16(15)22-20(25)18-11-6-12-28-18/h1-12,17H,13H2,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid?
3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid has a molecular weight of 394.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[2-(thiophene-2-carbonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 11234811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).